CID 171121135

Sphingofungin g

Structural Information

Molecular Formula
C22H37NO6
SMILES
CCCCCCC(=O)CCCCCC/C=C/[C@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)NC(=O)C)O)O
InChI
InChI=1S/C22H37NO6/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(26)21-20(27)19(22(28)29-21)23-16(2)24/h12,15,18-21,26-27H,3-11,13-14H2,1-2H3,(H,23,24)/b15-12+/t18-,19+,20-,21-/m1/s1
InChIKey
HSLVXANZNRUVPD-RAXWFZDGSA-N
Compound name
N-[(3S,4R,5R)-4-hydroxy-5-[(E,1R)-1-hydroxy-10-oxohexadec-2-enyl]-2-oxooxolan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.2621 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.26938 206.1
[M+Na]+ 434.25132 206.6
[M-H]- 410.25482 205.4
[M+NH4]+ 429.29592 215.2
[M+K]+ 450.22526 203.8
[M+H-H2O]+ 394.25936 199.1
[M+HCOO]- 456.26030 220.0
[M+CH3COO]- 470.27595 225.5
[M+Na-2H]- 432.23677 198.7
[M]+ 411.26155 209.4
[M]- 411.26265 209.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.